                      :-) GROMACS - gmx mdrun, 2019.6 (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov      Paul Bauer     Herman J.C. Berendsen
    Par Bjelkmar      Christian Blau   Viacheslav Bolnykh     Kevin Boyd    
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra       Alan Gray     
  Gerrit Groenhof     Anca Hamuraru    Vincent Hindriksen  M. Eric Irrgang  
  Aleksei Iupinov   Christoph Junghans     Joe Jordan     Dimitrios Karkoulis
    Peter Kasson        Jiri Kraus      Carsten Kutzner      Per Larsson    
  Justin A. Lemkul    Viveca Lindahl    Magnus Lundborg     Erik Marklund   
    Pascal Merz     Pieter Meulenhoff    Teemu Murtola       Szilard Pall   
    Sander Pronk      Roland Schulz      Michael Shirts    Alexey Shvetsov  
   Alfons Sijbers     Peter Tieleman      Jon Vincent      Teemu Virolainen 
 Christian Wennberg    Maarten Wolf   
                           and the project leaders:
        Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel

Copyright (c) 1991-2000, University of Groningen, The Netherlands.
Copyright (c) 2001-2018, The GROMACS development team at
Uppsala University, Stockholm University and
the Royal Institute of Technology, Sweden.
check out http://www.gromacs.org for more information.

GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

GROMACS:      gmx mdrun, version 2019.6
Executable:   /usr/bin/gmx
Data prefix:  /usr
Working dir:  /mnt/6umt-rs1-310k
Process ID:   4636
Command line:
  gmx mdrun -deffnm npt -v

GROMACS version:    2019.6
Precision:          single
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 64)
GPU support:        OpenCL
SIMD instructions:  SSE2
FFT library:        fftw-3.3.5-sse2-avx
RDTSCP usage:       disabled
TNG support:        enabled
Hwloc support:      hwloc-2.2.0
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 8.4.1
C compiler flags:    -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection  -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
C++ compiler:       /usr/bin/c++ GNU 8.4.1
C++ compiler flags:  -msse2   -O2 -g -pipe -Wall -Werror=format-security -Wp,-D_FORTIFY_SOURCE=2 -Wp,-D_GLIBCXX_ASSERTIONS -fexceptions -fstack-protector-strong -grecord-gcc-switches -specs=/usr/lib/rpm/redhat/redhat-hardened-cc1 -specs=/usr/lib/rpm/redhat/redhat-annobin-cc1 -m64 -mtune=generic -fasynchronous-unwind-tables -fstack-clash-protection -fcf-protection -std=c++11   -DNDEBUG -funroll-all-loops -fexcess-precision=fast  
OpenCL include dir: /usr/include
OpenCL library:     /usr/lib64/libOpenCL.so
OpenCL version:     2.2

NOTE: Detection of GPUs failed. The API reported:
      No valid OpenCL driver found
      GROMACS cannot run tasks on a GPU.

Running on 1 node with total 64 cores, 128 logical cores, 0 compatible GPUs
Hardware detected:
  CPU info:
    Vendor: AMD
    Brand:  AMD EPYC 9J14 96-Core Processor                
    Family: 25   Model: 17   Stepping: 1
    Features: aes amd apic avx avx2 avx512f avx512cd avx512bw avx512vl clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr pcid pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 tdt x2apic
    Number of AVX-512 FMA units: Cannot run AVX-512 detection - assuming 2
  Hardware topology: Full, with devices
    Sockets, cores, and logical processors:
      Socket  0: [   0   1] [   2   3] [   4   5] [   6   7] [   8   9] [  10  11] [  12  13] [  14  15] [  16  17] [  18  19] [  20  21] [  22  23] [  24  25] [  26  27] [  28  29] [  30  31] [  32  33] [  34  35] [  36  37] [  38  39] [  40  41] [  42  43] [  44  45] [  46  47] [  48  49] [  50  51] [  52  53] [  54  55] [  56  57] [  58  59] [  60  61] [  62  63] [  64  65] [  66  67] [  68  69] [  70  71] [  72  73] [  74  75] [  76  77] [  78  79] [  80  81] [  82  83] [  84  85] [  86  87] [  88  89] [  90  91] [  92  93] [  94  95] [  96  97] [  98  99] [ 100 101] [ 102 103] [ 104 105] [ 106 107] [ 108 109] [ 110 111] [ 112 113] [ 114 115] [ 116 117] [ 118 119] [ 120 121] [ 122 123] [ 124 125] [ 126 127]
    Numa nodes:
      Node  0 (811038031872 bytes mem):   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127
      Latency:
               0
         0  1.00
    Caches:
      L1: 65536 bytes, linesize 64 bytes, assoc. 2, shared 2 ways
      L2: 524288 bytes, linesize 64 bytes, assoc. 16, shared 2 ways
      L3: 16777216 bytes, linesize 64 bytes, assoc. 16, shared 8 ways
    PCI devices:
      0000:00:01.0  Id: 1234:1111  Class: 0x0300  Numa: 0
      0000:18:00.0  Id: 1af4:1048  Class: 0x0100  Numa: 0
      0000:00:09.0  Id: 1af4:1041  Class: 0x0200  Numa: 0
      0000:00:1f.2  Id: 8086:2922  Class: 0x0106  Numa: 0

Highest SIMD level requested by all nodes in run: AVX2_256
SIMD instructions selected at compile time:       SSE2
This program was compiled for different hardware than you are running on,
which could influence performance.

The current CPU can measure timings more accurately than the code in
gmx mdrun was configured to use. This might affect your simulation
speed as accurate timings are needed for load-balancing.
Please consider rebuilding gmx mdrun with the GMX_USE_RDTSCP=ON CMake option.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.3685922
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50000
   init-step                      = 0
   simulation-part                = 1
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = 659551298
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 500
   nstvout                        = 500
   nstfout                        = 0
   nstlog                         = 500
   nstcalcenergy                  = 100
   nstenergy                      = 500
   nstxout-compressed             = 0
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   ns-type                        = Grid
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 64
   fourier-ny                     = 64
   fourier-nz                     = 64
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 0
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = COM
   posres-com (3):
      posres-com[0]= 4.97921e-01
      posres-com[1]= 4.99343e-01
      posres-com[2]= 5.02950e-01
   posres-comB (3):
      posres-comB[0]= 4.97921e-01
      posres-comB[1]= 4.99343e-01
      posres-comB[2]= 5.02950e-01
   QMMM                           = false
   QMconstraints                  = 0
   QMMMscheme                     = 0
   MMChargeScaleFactor            = 1
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
grpopts:
   nrdf:     10290.8      122373
   ref-t:         310         310
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

Changing nstlist from 10 to 50, rlist from 1 to 1.113


Initializing Domain Decomposition on 128 ranks
Dynamic load balancing: locked
Using update groups, nr 22464, average size 2.9 atoms, max. radius 0.139 nm
Minimum cell size due to atom displacement: 0.410 nm
Initial maximum distances in bonded interactions:
    two-body bonded interactions: 0.465 nm, LJ-14, atoms 2828 3740
  multi-body bonded interactions: 0.491 nm, CMAP Dih., atoms 601 623
Minimum cell size due to bonded interactions: 0.541 nm
Guess for relative PME load: 0.13
Will use 96 particle-particle and 32 PME only ranks
This is a guess, check the performance at the end of the log file
Using 32 separate PME ranks, as guessed by mdrun
Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25
Optimizing the DD grid for 96 cells with a minimum initial size of 0.676 nm
The maximum allowed number of cells is: X 11 Y 11 Z 10
Domain decomposition grid 8 x 4 x 3, separate PME ranks 32
PME domain decomposition: 8 x 4 x 1
Interleaving PP and PME ranks
This rank does only particle-particle work.
Domain decomposition rank 0, coordinates 0 0 0

The initial number of communication pulses is: X 2 Y 1 Z 1
The initial domain decomposition cell size is: X 1.00 nm Y 2.00 nm Z 2.31 nm

The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.391 nm
(the following are initial values, they could change due to box deformation)
            two-body bonded interactions  (-rdd)   1.391 nm
          multi-body bonded interactions  (-rdd)   1.000 nm

When dynamic load balancing gets turned on, these settings will change to:
The maximum number of communication pulses is: X 2 Y 2 Z 2
The minimum size for domain decomposition cells is 0.746 nm
The requested allowed shrink of DD cells (option -dds) is: 0.80
The allowed shrink of domain decomposition cells is: X 0.75 Y 0.37 Z 0.32
The maximum allowed distance for atom groups involved in interactions is:
                 non-bonded interactions           1.391 nm
            two-body bonded interactions  (-rdd)   1.391 nm
          multi-body bonded interactions  (-rdd)   0.746 nm

Using 128 MPI threads
Using 1 OpenMP thread per tMPI thread

Pinning threads with an auto-selected logical core stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Ewald correction tables, spacing: 9.33e-04 size: 1073

Long Range LJ corr.: <C6> 3.1913e-04
Generated table with 1056 data points for Ewald.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for LJ12.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1056 data points for 1-4 LJ12.
Tabscale = 500 points/nm

Using SIMD 4x4 nonbonded short-range kernels

Using a dual 4x4 pair-list setup updated with dynamic pruning:
  outer list: updated every 50 steps, buffer 0.113 nm, rlist 1.113 nm
  inner list: updated every 12 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 50 steps, buffer 0.243 nm, rlist 1.243 nm
  inner list: updated every 12 steps, buffer 0.047 nm, rlist 1.047 nm

Using Lorentz-Berthelot Lennard-Jones combination rule


Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 2048

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


Linking all bonded interactions to atoms


Intra-simulation communication will occur every 10 steps.
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 65298 Atoms
Atom distribution over 96 domains: av 680 stddev 28 min 628 max 739

Started mdrun on rank 0 Tue Oct 31 06:34:39 2023

           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39524e+03    9.58747e+03    6.13001e+03    5.27124e+02   -1.20978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64119e+03    4.27873e+04    1.39617e+05   -8.56390e+03   -1.06499e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.99512e+03    2.56791e-01   -8.64080e+05    1.71598e+05   -6.92482e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92442e+05    3.11139e+02   -2.14188e+02    2.50786e+02    3.74437e-06


DD  step 49 load imb.: force 18.3%  pme mesh/force 1.064

step 150 Turning on dynamic load balancing, because the performance loss due to load imbalance is 12.3 %.

DD  step 499  vol min/aver 0.713  load imb.: force  6.2%  pme mesh/force 0.525
           Step           Time
            500        1.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27220e+03    9.55288e+03    6.08770e+03    5.20475e+02   -1.21000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64384e+03    4.31186e+04    1.37391e+05   -8.53408e+03   -1.06351e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    6.02052e+03    1.13076e+03   -8.63511e+05    1.70147e+05   -6.93364e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92433e+05    3.08509e+02   -2.12701e+02   -3.35558e+01    3.72058e-06


DD  step 999  vol min/aver 0.674  load imb.: force  5.2%  pme mesh/force 0.533
           Step           Time
           1000        2.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27469e+03    9.47313e+03    6.13661e+03    6.28441e+02   -1.15091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67036e+03    4.29390e+04    1.38044e+05   -8.52686e+03   -1.06623e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.90089e+03    1.13580e+03   -8.65703e+05    1.70718e+05   -6.94985e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92387e+05    3.09543e+02   -2.12342e+02   -1.56082e+02    3.56255e-06


DD  step 1499  vol min/aver 0.631  load imb.: force  5.4%  pme mesh/force 0.509
           Step           Time
           1500        3.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41203e+03    9.51119e+03    6.24918e+03    5.45282e+02   -1.18894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63760e+03    4.28949e+04    1.41109e+05   -8.57371e+03   -1.07019e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.83271e+03    1.10339e+03   -8.66656e+05    1.71006e+05   -6.95650e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92388e+05    3.10066e+02   -2.14679e+02    1.07291e+02    3.56863e-06


DD  step 1999  vol min/aver 0.644  load imb.: force  3.8%  pme mesh/force 0.536
           Step           Time
           2000        4.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43487e+03    9.58523e+03    6.09568e+03    5.76947e+02   -1.24839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65395e+03    4.28588e+04    1.38509e+05   -8.57414e+03   -1.06654e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.91717e+03    1.07076e+03   -8.65657e+05    1.70326e+05   -6.95332e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92347e+05    3.08832e+02   -2.14700e+02    4.21713e+01    3.88044e-06


DD  step 2499  vol min/aver 0.600  load imb.: force  6.1%  pme mesh/force 0.530
           Step           Time
           2500        5.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31420e+03    9.49464e+03    6.17850e+03    5.75653e+02   -1.24198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69739e+03    4.30006e+04    1.38029e+05   -8.57181e+03   -1.06454e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.98461e+03    1.08075e+03   -8.63996e+05    1.72118e+05   -6.91878e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92378e+05    3.12082e+02   -2.14584e+02    1.99480e+02    4.07240e-06


DD  step 2999  vol min/aver 0.662  load imb.: force  4.6%  pme mesh/force 0.528
           Step           Time
           3000        6.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48152e+03    9.38224e+03    6.22493e+03    5.75386e+02   -1.26930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62021e+03    4.28622e+04    1.37589e+05   -8.55198e+03   -1.06603e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.91146e+03    1.13798e+03   -8.66070e+05    1.70392e+05   -6.95678e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92294e+05    3.08953e+02   -2.13593e+02   -1.33119e+02    3.53561e-06


DD  step 3499  vol min/aver 0.663  load imb.: force  5.0%  pme mesh/force 0.534
           Step           Time
           3500        7.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35569e+03    9.43227e+03    6.16206e+03    5.65556e+02   -1.29375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66157e+03    4.27704e+04    1.38349e+05   -8.54460e+03   -1.06747e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.91233e+03    1.11733e+03   -8.66982e+05    1.71868e+05   -6.95114e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92337e+05    3.11629e+02   -2.13225e+02   -8.44707e+01    3.68260e-06


DD  step 3999  vol min/aver 0.679  load imb.: force  4.9%  pme mesh/force 0.529
           Step           Time
           4000        8.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31227e+03    9.53042e+03    6.24520e+03    5.40628e+02   -1.23356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69526e+03    4.28749e+04    1.37104e+05   -8.57556e+03   -1.06651e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.99589e+03    1.07552e+03   -8.66942e+05    1.70544e+05   -6.96398e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92302e+05    3.09228e+02   -2.14771e+02    7.54921e+01    3.76063e-06


DD  step 4499  vol min/aver 0.707  load imb.: force  5.8%  pme mesh/force 0.536
           Step           Time
           4500        9.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26084e+03    9.70765e+03    6.10625e+03    5.88659e+02   -1.21675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71567e+03    4.31608e+04    1.37875e+05   -8.56325e+03   -1.06589e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.95625e+03    1.17804e+03   -8.65123e+05    1.71658e+05   -6.93465e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92267e+05    3.11247e+02   -2.14156e+02   -5.60748e+01    3.79326e-06


DD  step 4999  vol min/aver 0.643  load imb.: force  4.6%  pme mesh/force 0.527
           Step           Time
           5000       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41421e+03    9.33976e+03    6.14914e+03    5.81602e+02   -1.20991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.80332e+03    4.31563e+04    1.39128e+05   -8.54798e+03   -1.06822e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.96574e+03    1.13821e+03   -8.66303e+05    1.69868e+05   -6.96435e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92247e+05    3.08002e+02   -2.13394e+02   -6.57688e+01    3.51674e-06


DD  step 5499  vol min/aver 0.640  load imb.: force  5.1%  pme mesh/force 0.544
           Step           Time
           5500       11.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30771e+03    9.32085e+03    6.15368e+03    5.88513e+02   -1.24018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72575e+03    4.29145e+04    1.37981e+05   -8.56162e+03   -1.06709e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.96176e+03    1.13237e+03   -8.66809e+05    1.70637e+05   -6.96172e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92259e+05    3.09397e+02   -2.14075e+02    1.29712e+01    3.65886e-06


DD  step 5999  vol min/aver 0.645  load imb.: force  4.3%  pme mesh/force 0.530
           Step           Time
           6000       12.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25040e+03    9.84632e+03    6.03664e+03    5.57310e+02   -1.20296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68060e+03    4.29843e+04    1.38208e+05   -8.56720e+03   -1.06669e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.91617e+03    1.18429e+03   -8.65799e+05    1.71089e+05   -6.94710e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92220e+05    3.10217e+02   -2.14354e+02    2.03177e+01    3.36969e-06


DD  step 6499  vol min/aver 0.660  load imb.: force  5.1%  pme mesh/force 0.535
           Step           Time
           6500       13.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37857e+03    9.46468e+03    6.08802e+03    5.40572e+02   -1.20087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73863e+03    4.30831e+04    1.37952e+05   -8.56262e+03   -1.06630e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.93710e+03    1.14627e+03   -8.65730e+05    1.71148e+05   -6.94582e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92211e+05    3.10323e+02   -2.14125e+02    8.76212e+01    3.52421e-06


DD  step 6999  vol min/aver 0.675  load imb.: force  5.4%  pme mesh/force 0.522
           Step           Time
           7000       14.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45059e+03    9.67446e+03    6.24863e+03    5.59685e+02   -1.22143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.63102e+03    4.28786e+04    1.38546e+05   -8.56077e+03   -1.06709e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.89012e+03    1.11418e+03   -8.65875e+05    1.71317e+05   -6.94558e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92194e+05    3.10630e+02   -2.14032e+02    3.12032e+01    3.69790e-06


DD  step 7499  vol min/aver 0.667  load imb.: force  5.4%  pme mesh/force 0.519
           Step           Time
           7500       15.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44415e+03    9.60338e+03    6.23972e+03    5.40941e+02   -1.22494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60271e+03    4.28788e+04    1.38274e+05   -8.55124e+03   -1.06568e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.89158e+03    1.20154e+03   -8.64780e+05    1.70247e+05   -6.94533e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92176e+05    3.08691e+02   -2.13556e+02   -1.33340e+02    3.63390e-06


DD  step 7999  vol min/aver 0.663  load imb.: force  4.0%  pme mesh/force 0.535
           Step           Time
           8000       16.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24667e+03    9.57162e+03    6.11529e+03    5.58567e+02   -1.19774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70281e+03    4.30288e+04    1.39826e+05   -8.55967e+03   -1.06816e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.97629e+03    1.10580e+03   -8.65783e+05    1.70919e+05   -6.94864e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92159e+05    3.09908e+02   -2.13977e+02    7.07717e+01    3.72462e-06


DD  step 8499  vol min/aver 0.687  load imb.: force  4.1%  pme mesh/force 0.543
           Step           Time
           8500       17.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.46231e+03    9.36555e+03    6.14665e+03    5.53578e+02   -1.21764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67530e+03    4.27229e+04    1.38756e+05   -8.56304e+03   -1.06783e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.88999e+03    1.15421e+03   -8.66881e+05    1.72373e+05   -6.94508e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92186e+05    3.12544e+02   -2.14145e+02   -9.81157e+01    3.75228e-06


DD  step 8999  vol min/aver 0.674  load imb.: force  3.8%  pme mesh/force 0.537
           Step           Time
           9000       18.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.20880e+03    9.29070e+03    6.03371e+03    5.93030e+02   -1.21462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70022e+03    4.30178e+04    1.37534e+05   -8.51505e+03   -1.06586e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.98196e+03    1.14441e+03   -8.66084e+05    1.69734e+05   -6.96350e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92128e+05    3.07759e+02   -2.11755e+02   -7.75329e+01    3.60007e-06


DD  step 9499  vol min/aver 0.647  load imb.: force  4.4%  pme mesh/force 0.541
           Step           Time
           9500       19.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.15061e+03    9.58123e+03    6.14622e+03    5.41522e+02   -1.24911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73331e+03    4.31832e+04    1.37939e+05   -8.56671e+03   -1.06590e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.94551e+03    1.19530e+03   -8.65299e+05    1.70328e+05   -6.94971e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92097e+05    3.08837e+02   -2.14329e+02    1.08250e+02    3.73563e-06


DD  step 9999  vol min/aver 0.690  load imb.: force  5.0%  pme mesh/force 0.534
           Step           Time
          10000       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.50678e+03    9.42483e+03    6.21007e+03    5.07053e+02   -1.20975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62806e+03    4.29286e+04    1.37405e+05   -8.55393e+03   -1.06525e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.93047e+03    1.12592e+03   -8.65343e+05    1.71539e+05   -6.93805e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92116e+05    3.11032e+02   -2.13691e+02   -1.65355e+02    3.78702e-06


DD  step 10499  vol min/aver 0.674  load imb.: force  6.2%  pme mesh/force 0.539
           Step           Time
          10500       21.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35053e+03    9.23428e+03    6.17184e+03    5.45905e+02   -1.27561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77490e+03    4.31809e+04    1.37843e+05   -8.57857e+03   -1.06678e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    6.04214e+03    1.25733e+03   -8.66234e+05    1.71496e+05   -6.94739e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92083e+05    3.10954e+02   -2.14922e+02   -3.40652e+01    3.51791e-06


DD  step 10999  vol min/aver 0.693  load imb.: force  5.6%  pme mesh/force 0.529
           Step           Time
          11000       22.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39740e+03    9.48471e+03    6.10543e+03    5.89074e+02   -1.25293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72924e+03    4.30750e+04    1.38390e+05   -8.55817e+03   -1.06739e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.98444e+03    1.07716e+03   -8.66364e+05    1.71097e+05   -6.95268e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92052e+05    3.10230e+02   -2.13902e+02    2.82286e+01    3.59762e-06


DD  step 11499  vol min/aver 0.642  load imb.: force  4.0%  pme mesh/force 0.535
           Step           Time
          11500       23.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29412e+03    9.49334e+03    6.25117e+03    5.59672e+02   -1.23709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65411e+03    4.31964e+04    1.39561e+05   -8.57292e+03   -1.06934e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.87003e+03    1.06363e+03   -8.67203e+05    1.71128e+05   -6.96074e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92043e+05    3.10288e+02   -2.14639e+02    1.30106e+02    3.59691e-06


DD  step 11999  vol min/aver 0.687  load imb.: force  4.3%  pme mesh/force 0.532
           Step           Time
          12000       24.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.15201e+03    9.56404e+03    5.99399e+03    5.39880e+02   -1.21844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72029e+03    4.31673e+04    1.38660e+05   -8.55865e+03   -1.06821e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.89853e+03    1.06863e+03   -8.67227e+05    1.69694e+05   -6.97533e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.92012e+05    3.07687e+02   -2.13926e+02    6.35985e+01    3.66494e-06


DD  step 12499  vol min/aver 0.685  load imb.: force  5.6%  pme mesh/force 0.536
           Step           Time
          12500       25.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37282e+03    9.43998e+03    6.06213e+03    5.61980e+02   -1.19652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70029e+03    4.28317e+04    1.40422e+05   -8.52921e+03   -1.06969e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.91072e+03    1.07252e+03   -8.67039e+05    1.69962e+05   -6.97077e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91984e+05    3.08173e+02   -2.12459e+02    2.18213e+01    3.52695e-06


DD  step 12999  vol min/aver 0.695  load imb.: force  4.2%  pme mesh/force 0.540
           Step           Time
          13000       26.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.14415e+03    9.26655e+03    6.07603e+03    5.61023e+02   -1.25654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66714e+03    4.28986e+04    1.39125e+05   -8.55631e+03   -1.06768e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.88815e+03    1.14929e+03   -8.66719e+05    1.69579e+05   -6.97140e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91996e+05    3.07479e+02   -2.13810e+02    2.85144e+01    3.42812e-06


DD  step 13499  vol min/aver 0.690  load imb.: force  5.1%  pme mesh/force 0.535
           Step           Time
          13500       27.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30744e+03    9.49745e+03    6.19853e+03    5.73410e+02   -1.20063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66958e+03    4.27720e+04    1.40268e+05   -8.58834e+03   -1.06951e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.92278e+03    1.15087e+03   -8.66938e+05    1.71561e+05   -6.95377e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91987e+05    3.11072e+02   -2.15411e+02    2.49297e+02    3.68285e-06


DD  step 13999  vol min/aver 0.688  load imb.: force  5.0%  pme mesh/force 0.541
           Step           Time
          14000       28.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39895e+03    9.32958e+03    6.07983e+03    5.59469e+02   -1.18509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65808e+03    4.31537e+04    1.37401e+05   -8.55988e+03   -1.06579e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.89874e+03    1.15248e+03   -8.65901e+05    1.71261e+05   -6.94640e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91980e+05    3.10528e+02   -2.13988e+02   -1.87328e+02    3.54065e-06


DD  step 14499  vol min/aver 0.674  load imb.: force  4.4%  pme mesh/force 0.535
           Step           Time
          14500       29.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31857e+03    9.51500e+03    6.13535e+03    5.71210e+02   -1.23241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73325e+03    4.31202e+04    1.36590e+05   -8.54104e+03   -1.06424e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.92681e+03    1.12501e+03   -8.64981e+05    1.71424e+05   -6.93557e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91943e+05    3.10824e+02   -2.13048e+02   -1.21772e+02    3.69608e-06


DD  step 14999  vol min/aver 0.710  load imb.: force  6.8%  pme mesh/force 0.455
           Step           Time
          15000       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38296e+03    9.41364e+03    6.26309e+03    5.35957e+02   -1.25747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71589e+03    4.30139e+04    1.36905e+05   -8.57228e+03   -1.06398e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.92028e+03    1.10579e+03   -8.64554e+05    1.71629e+05   -6.92925e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91950e+05    3.11195e+02   -2.14607e+02   -1.36767e+02    3.84059e-06


DD  step 15499  vol min/aver 0.721  load imb.: force  5.7%  pme mesh/force 0.458
           Step           Time
          15500       31.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38977e+03    9.49838e+03    6.08795e+03    4.98853e+02   -1.17431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62416e+03    4.30066e+04    1.39543e+05   -8.58424e+03   -1.06982e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.96377e+03    1.07976e+03   -8.67887e+05    1.71179e+05   -6.96708e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91891e+05    3.10379e+02   -2.15206e+02    6.78025e+01    3.76745e-06


DD  step 15999  vol min/aver 0.647  load imb.: force  3.7%  pme mesh/force 0.536
           Step           Time
          16000       32.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38072e+03    9.25467e+03    6.16191e+03    5.36319e+02   -1.22301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72531e+03    4.28430e+04    1.37339e+05   -8.55605e+03   -1.06682e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.85384e+03    1.14674e+03   -8.67361e+05    1.71012e+05   -6.96349e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91880e+05    3.10076e+02   -2.13796e+02   -1.53019e+02    3.71947e-06


DD  step 16499  vol min/aver 0.662  load imb.: force  4.1%  pme mesh/force 0.539
           Step           Time
          16500       33.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37697e+03    9.13290e+03    6.05632e+03    5.85962e+02   -1.23973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.60646e+03    4.34807e+04    1.38601e+05   -8.55126e+03   -1.06756e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.89925e+03    1.08473e+03   -8.66529e+05    1.70590e+05   -6.95939e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91885e+05    3.09312e+02   -2.13558e+02   -1.10825e+02    3.75577e-06


DD  step 16999  vol min/aver 0.653  load imb.: force  4.2%  pme mesh/force 0.535
           Step           Time
          17000       34.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41156e+03    9.39984e+03    6.10126e+03    5.42009e+02   -1.25505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73179e+03    4.29232e+04    1.37372e+05   -8.55489e+03   -1.06542e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.84032e+03    1.15558e+03   -8.65748e+05    1.72058e+05   -6.93689e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91876e+05    3.11974e+02   -2.13738e+02   -1.40605e+02    3.60211e-06


DD  step 17499  vol min/aver 0.658  load imb.: force  4.9%  pme mesh/force 0.533
           Step           Time
          17500       35.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.63808e+03    9.07935e+03    6.17254e+03    5.86135e+02   -1.26365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76697e+03    4.32188e+04    1.38232e+05   -8.53651e+03   -1.06696e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.98479e+03    1.12809e+03   -8.65953e+05    1.69799e+05   -6.96153e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91826e+05    3.07878e+02   -2.12822e+02   -5.39362e+01    3.39805e-06


DD  step 17999  vol min/aver 0.636  load imb.: force  5.2%  pme mesh/force 0.524
           Step           Time
          18000       36.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34725e+03    9.44054e+03    6.12346e+03    5.75203e+02   -1.18677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72431e+03    4.30475e+04    1.40536e+05   -8.53685e+03   -1.06836e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.96764e+03    1.16503e+03   -8.65162e+05    1.69997e+05   -6.95164e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91812e+05    3.08237e+02   -2.12839e+02    6.91718e+01    3.49528e-06


DD  step 18499  vol min/aver 0.665  load imb.: force  6.1%  pme mesh/force 0.533
           Step           Time
          18500       37.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26993e+03    9.14684e+03    6.21912e+03    5.32699e+02   -1.22747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69124e+03    4.29603e+04    1.40279e+05   -8.58386e+03   -1.07047e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.82046e+03    1.16686e+03   -8.68194e+05    1.71657e+05   -6.96538e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91842e+05    3.11246e+02   -2.15187e+02    1.40515e+02    3.50406e-06


DD  step 18999  vol min/aver 0.646  load imb.: force  4.2%  pme mesh/force 0.528
           Step           Time
          19000       38.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.15308e+03    9.54407e+03    6.16379e+03    5.22346e+02   -1.15035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75351e+03    4.32315e+04    1.36417e+05   -8.53634e+03   -1.06535e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.95492e+03    1.17348e+03   -8.66123e+05    1.71552e+05   -6.94570e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91790e+05    3.11057e+02   -2.12814e+02   -1.64286e+02    3.56122e-06


DD  step 19499  vol min/aver 0.647  load imb.: force  4.9%  pme mesh/force 0.546
           Step           Time
          19500       39.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43887e+03    9.35713e+03    6.20035e+03    5.80625e+02   -1.17868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.62317e+03    4.33647e+04    1.39572e+05   -8.57620e+03   -1.06825e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.87807e+03    1.12974e+03   -8.65863e+05    1.70853e+05   -6.95010e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91767e+05    3.09788e+02   -2.14803e+02   -1.27659e+01    3.72217e-06


DD  step 19999  vol min/aver 0.634  load imb.: force  4.3%  pme mesh/force 0.541
           Step           Time
          20000       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.48674e+03    9.32893e+03    6.14253e+03    5.77890e+02   -1.19286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70588e+03    4.33144e+04    1.37094e+05   -8.52502e+03   -1.06507e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.93575e+03    1.16557e+03   -8.65033e+05    1.70637e+05   -6.94396e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91736e+05    3.09396e+02   -2.12250e+02   -1.46026e+02    3.56532e-06


DD  step 20499  vol min/aver 0.678  load imb.: force  5.6%  pme mesh/force 0.534
           Step           Time
          20500       41.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45507e+03    9.21741e+03    6.03539e+03    5.45156e+02   -1.24323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68133e+03    4.31483e+04    1.39652e+05   -8.54281e+03   -1.06909e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.92273e+03    1.11313e+03   -8.67103e+05    1.70594e+05   -6.96509e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91752e+05    3.09320e+02   -2.13136e+02   -1.33644e+00    3.43334e-06


DD  step 20999  vol min/aver 0.683  load imb.: force  8.8%  pme mesh/force 0.544
           Step           Time
          21000       42.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38025e+03    9.29414e+03    6.17292e+03    5.35894e+02   -1.19783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68010e+03    4.32073e+04    1.37632e+05   -8.57056e+03   -1.06612e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.84079e+03    1.16590e+03   -8.65981e+05    1.71091e+05   -6.94890e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91740e+05    3.10221e+02   -2.14522e+02   -2.48951e+01    3.63214e-06


DD  step 21499  vol min/aver 0.681  load imb.: force  4.2%  pme mesh/force 0.547
           Step           Time
          21500       43.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31846e+03    9.35303e+03    6.18017e+03    6.15705e+02   -1.20372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68905e+03    4.32122e+04    1.38550e+05   -8.55688e+03   -1.06548e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.85682e+03    1.13224e+03   -8.64331e+05    1.71014e+05   -6.93317e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91719e+05    3.10081e+02   -2.13838e+02   -1.91679e+01    3.69187e-06


DD  step 21999  vol min/aver 0.666  load imb.: force  5.0%  pme mesh/force 0.543
           Step           Time
          22000       44.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.39432e+03    9.50354e+03    6.13256e+03    5.23164e+02   -1.19686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76233e+03    4.29293e+04    1.39080e+05   -8.55528e+03   -1.06776e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.89860e+03    1.10838e+03   -8.66182e+05    1.70914e+05   -6.95268e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91699e+05    3.09899e+02   -2.13758e+02    1.24299e+02    3.59875e-06


DD  step 22499  vol min/aver 0.646  load imb.: force  5.6%  pme mesh/force 0.546
           Step           Time
          22500       45.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29841e+03    9.54169e+03    6.16302e+03    5.83166e+02   -1.18350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66951e+03    4.34367e+04    1.38476e+05   -8.57139e+03   -1.06777e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.89181e+03    1.19125e+03   -8.66271e+05    1.72018e+05   -6.94252e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91695e+05    3.11902e+02   -2.14563e+02   -1.26647e+01    3.64180e-06


DD  step 22999  vol min/aver 0.644  load imb.: force  4.6%  pme mesh/force 0.453
           Step           Time
          23000       46.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.17690e+03    9.24869e+03    6.09657e+03    4.51775e+02   -1.20281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66169e+03    4.31243e+04    1.39527e+05   -8.57795e+03   -1.06992e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.89413e+03    1.10559e+03   -8.68418e+05    1.69730e+05   -6.98688e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91695e+05    3.07752e+02   -2.14891e+02    4.56897e+00    3.58761e-06


DD  step 23499  vol min/aver 0.635  load imb.: force  7.0%  pme mesh/force 0.617
           Step           Time
          23500       47.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43422e+03    9.33728e+03    6.11612e+03    5.48061e+02   -1.25796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68865e+03    4.28819e+04    1.40085e+05   -8.55003e+03   -1.06907e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    6.02778e+03    1.16854e+03   -8.66587e+05    1.70630e+05   -6.95957e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91638e+05    3.09384e+02   -2.13496e+02    1.03462e+02    3.59336e-06


DD  step 23999  vol min/aver 0.676  load imb.: force  7.0%  pme mesh/force 0.607
           Step           Time
          24000       48.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23729e+03    9.34637e+03    6.01859e+03    5.02831e+02   -1.23865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65540e+03    4.29214e+04    1.37456e+05   -8.56464e+03   -1.06696e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.84365e+03    1.11338e+03   -8.67668e+05    1.69556e+05   -6.98112e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91647e+05    3.07437e+02   -2.14226e+02   -2.22946e+02    3.55916e-06


DD  step 24499  vol min/aver 0.662  load imb.: force  8.0%  pme mesh/force 0.612
           Step           Time
          24500       49.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38677e+03    9.28550e+03    6.11990e+03    5.39071e+02   -1.22204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.77838e+03    4.31005e+04    1.37747e+05   -8.56174e+03   -1.06436e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    6.01227e+03    1.07613e+03   -8.64101e+05    1.71375e+05   -6.92726e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91632e+05    3.10736e+02   -2.14081e+02   -1.86533e+01    3.46887e-06


DD  step 24999  vol min/aver 0.689  load imb.: force  5.4%  pme mesh/force 0.533
           Step           Time
          25000       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.13757e+03    9.50771e+03    6.08136e+03    5.34831e+02   -1.22224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.78349e+03    4.31746e+04    1.37563e+05   -8.54752e+03   -1.06615e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.87770e+03    1.11654e+03   -8.66148e+05    1.71657e+05   -6.94490e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91592e+05    3.11247e+02   -2.13371e+02    3.93996e+01    3.57809e-06


DD  step 25499  vol min/aver 0.635  load imb.: force  5.3%  pme mesh/force 0.538
           Step           Time
          25500       51.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41778e+03    9.42942e+03    6.14149e+03    5.84602e+02   -1.20663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72571e+03    4.30647e+04    1.36894e+05   -8.56672e+03   -1.06469e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.90311e+03    1.07990e+03   -8.65225e+05    1.71457e+05   -6.93769e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91584e+05    3.10883e+02   -2.14329e+02   -1.07356e+01    3.60616e-06


DD  step 25999  vol min/aver 0.653  load imb.: force  5.2%  pme mesh/force 0.544
           Step           Time
          26000       52.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.22738e+03    9.52336e+03    6.08397e+03    5.77604e+02   -1.21969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66400e+03    4.31882e+04    1.38712e+05   -8.53513e+03   -1.06784e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    6.04324e+03    1.11830e+03   -8.66457e+05    1.70168e+05   -6.96289e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91559e+05    3.08547e+02   -2.12753e+02    8.20049e+01    3.50244e-06


DD  step 26499  vol min/aver 0.690  load imb.: force  4.4%  pme mesh/force 0.534
           Step           Time
          26500       53.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34934e+03    9.50225e+03    6.07883e+03    5.82559e+02   -1.23607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64701e+03    4.31223e+04    1.38269e+05   -8.58983e+03   -1.06830e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.71601e+03    1.15776e+03   -8.67699e+05    1.70080e+05   -6.97619e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91526e+05    3.08387e+02   -2.15486e+02   -5.50020e+01    3.53121e-06


DD  step 26999  vol min/aver 0.692  load imb.: force  4.8%  pme mesh/force 0.535
           Step           Time
          27000       54.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.38277e+03    9.65638e+03    6.15542e+03    5.09858e+02   -1.22838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74156e+03    4.29822e+04    1.39220e+05   -8.56742e+03   -1.06540e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    6.00016e+03    1.10999e+03   -8.63435e+05    1.71370e+05   -6.92065e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91500e+05    3.10727e+02   -2.14364e+02    2.39136e+02    3.77910e-06


DD  step 27499  vol min/aver 0.685  load imb.: force  6.4%  pme mesh/force 0.549
           Step           Time
          27500       55.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30962e+03    9.38734e+03    6.26131e+03    5.42195e+02   -1.22214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72660e+03    4.30076e+04    1.37438e+05   -8.55557e+03   -1.06539e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    6.04449e+03    1.07100e+03   -8.65384e+05    1.72376e+05   -6.93009e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91495e+05    3.12549e+02   -2.13772e+02   -1.09884e+01    3.73811e-06


DD  step 27999  vol min/aver 0.648  load imb.: force  5.0%  pme mesh/force 0.548
           Step           Time
          28000       56.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.44030e+03    9.37655e+03    6.10147e+03    5.90807e+02   -1.22219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68222e+03    4.32098e+04    1.36971e+05   -8.56848e+03   -1.06698e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.90187e+03    1.07827e+03   -8.67422e+05    1.72094e+05   -6.95328e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91467e+05    3.12039e+02   -2.14417e+02   -1.79974e+02    3.71634e-06


DD  step 28499  vol min/aver 0.668  load imb.: force  4.1%  pme mesh/force 0.539
           Step           Time
          28500       57.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32369e+03    9.05660e+03    6.09491e+03    4.90953e+02   -1.26108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73675e+03    4.36324e+04    1.38565e+05   -8.53971e+03   -1.06884e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.90446e+03    1.16171e+03   -8.67671e+05    1.70235e+05   -6.97436e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91451e+05    3.08669e+02   -2.12982e+02   -1.62482e+02    3.62319e-06


DD  step 28999  vol min/aver 0.653  load imb.: force  5.4%  pme mesh/force 0.549
           Step           Time
          29000       58.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37438e+03    9.55028e+03    6.11379e+03    5.59665e+02   -1.22854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66794e+03    4.32366e+04    1.40647e+05   -8.55872e+03   -1.06968e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.93867e+03    1.15284e+03   -8.66224e+05    1.71037e+05   -6.95187e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91438e+05    3.10122e+02   -2.13930e+02    1.29494e+02    3.52762e-06


DD  step 29499  vol min/aver 0.653  load imb.: force  5.6%  pme mesh/force 0.543
           Step           Time
          29500       59.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.27948e+03    9.43816e+03    6.15729e+03    5.68890e+02   -1.17168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75748e+03    4.29854e+04    1.39908e+05   -8.53165e+03   -1.06843e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.97619e+03    1.10452e+03   -8.65953e+05    1.70164e+05   -6.95789e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91387e+05    3.08540e+02   -2.12580e+02    9.73395e+01    3.50331e-06


DD  step 29999  vol min/aver 0.663  load imb.: force  6.1%  pme mesh/force 0.538
           Step           Time
          30000       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.40964e+03    9.45969e+03    6.15986e+03    5.05658e+02   -1.21526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68733e+03    4.29432e+04    1.37994e+05   -8.54254e+03   -1.06656e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.85382e+03    1.14475e+03   -8.66161e+05    1.71387e+05   -6.94775e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91401e+05    3.10756e+02   -2.13122e+02   -1.19798e+02    3.77018e-06


DD  step 30499  vol min/aver 0.730  load imb.: force  4.8%  pme mesh/force 0.545
           Step           Time
          30500       61.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36177e+03    9.51734e+03    6.16345e+03    5.01791e+02   -1.23264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71789e+03    4.27267e+04    1.38347e+05   -8.57014e+03   -1.06583e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.96113e+03    1.13790e+03   -8.65199e+05    1.70440e+05   -6.94759e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91387e+05    3.09039e+02   -2.14500e+02    3.84656e+01    3.57437e-06


DD  step 30999  vol min/aver 0.685  load imb.: force  3.9%  pme mesh/force 0.542
           Step           Time
          31000       62.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.32483e+03    9.52522e+03    6.15139e+03    5.80946e+02   -1.17152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74620e+03    4.30369e+04    1.36608e+05   -8.57696e+03   -1.06480e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.90652e+03    1.26153e+03   -8.65407e+05    1.71158e+05   -6.94249e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91373e+05    3.10342e+02   -2.14842e+02   -7.31874e+01    3.47295e-06


DD  step 31499  vol min/aver 0.666  load imb.: force  4.3%  pme mesh/force 0.543
           Step           Time
          31500       63.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45700e+03    9.68482e+03    6.17325e+03    5.37147e+02   -1.22689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66586e+03    4.30792e+04    1.38421e+05   -8.53055e+03   -1.06656e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.98999e+03    1.26247e+03   -8.65047e+05    1.71481e+05   -6.93567e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91318e+05    3.10926e+02   -2.12525e+02    1.84174e+01    3.64000e-06


DD  step 31999  vol min/aver 0.714  load imb.: force  4.8%  pme mesh/force 0.536
           Step           Time
          32000       64.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24266e+03    9.35532e+03    6.11267e+03    5.26722e+02   -1.20898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.66633e+03    4.32410e+04    1.39958e+05   -8.57583e+03   -1.06921e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.86886e+03    1.16897e+03   -8.66856e+05    1.71324e+05   -6.95533e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91350e+05    3.10642e+02   -2.14785e+02    1.95321e+02    3.81382e-06


DD  step 32499  vol min/aver 0.668  load imb.: force  5.2%  pme mesh/force 0.539
           Step           Time
          32500       65.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33597e+03    9.61293e+03    6.06850e+03    5.29914e+02   -1.23970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64494e+03    4.29993e+04    1.39192e+05   -8.54380e+03   -1.06652e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.97229e+03    1.16168e+03   -8.64783e+05    1.71514e+05   -6.93269e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91318e+05    3.10987e+02   -2.13186e+02   -5.66744e+01    3.58094e-06


DD  step 32999  vol min/aver 0.650  load imb.: force  4.7%  pme mesh/force 0.536
           Step           Time
          33000       66.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.43005e+03    9.50249e+03    6.24789e+03    5.65178e+02   -1.23485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67783e+03    4.29851e+04    1.37900e+05   -8.55537e+03   -1.06676e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.94919e+03    1.10079e+03   -8.66193e+05    1.70984e+05   -6.95209e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91285e+05    3.10026e+02   -2.13763e+02   -9.82062e+01    3.64159e-06


DD  step 33499  vol min/aver 0.647  load imb.: force  4.6%  pme mesh/force 0.538
           Step           Time
          33500       67.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.19251e+03    9.38772e+03    6.13173e+03    5.29789e+02   -1.19819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72594e+03    4.32332e+04    1.37934e+05   -8.55472e+03   -1.06624e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    6.00900e+03    1.08391e+03   -8.65770e+05    1.70187e+05   -6.95583e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91281e+05    3.08582e+02   -2.13730e+02   -5.13101e+00    3.54756e-06


DD  step 33999  vol min/aver 0.681  load imb.: force  4.7%  pme mesh/force 0.544
           Step           Time
          34000       68.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54497e+03    9.33288e+03    6.16144e+03    5.43685e+02   -1.23343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71430e+03    4.27627e+04    1.37437e+05   -8.53449e+03   -1.06544e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.95663e+03    1.14059e+03   -8.65618e+05    1.70001e+05   -6.95617e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91230e+05    3.08243e+02   -2.12722e+02   -9.90500e+01    3.43878e-06


DD  step 34499  vol min/aver 0.676  load imb.: force  3.9%  pme mesh/force 0.538
           Step           Time
          34500       69.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.37017e+03    9.21417e+03    6.14380e+03    5.23651e+02   -1.26351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.67260e+03    4.31355e+04    1.39551e+05   -8.59311e+03   -1.07027e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.89909e+03    1.07911e+03   -8.68535e+05    1.70940e+05   -6.97595e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91252e+05    3.09947e+02   -2.15650e+02    7.52106e+01    3.49343e-06


DD  step 34999  vol min/aver 0.708  load imb.: force  4.3%  pme mesh/force 0.539
           Step           Time
          35000       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31875e+03    9.41618e+03    6.21757e+03    5.48135e+02   -1.24583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73566e+03    4.30299e+04    1.38885e+05   -8.57531e+03   -1.06777e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.87169e+03    1.22566e+03   -8.66338e+05    1.71008e+05   -6.95331e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91228e+05    3.10069e+02   -2.14759e+02    3.99230e+01    3.56234e-06


DD  step 35499  vol min/aver 0.677  load imb.: force  4.1%  pme mesh/force 0.536
           Step           Time
          35500       71.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31839e+03    9.71191e+03    6.05998e+03    5.41921e+02   -1.25792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69056e+03    4.28872e+04    1.38827e+05   -8.53343e+03   -1.06799e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.83987e+03    1.05442e+03   -8.66854e+05    1.70185e+05   -6.96668e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91210e+05    3.08578e+02   -2.12669e+02   -7.71853e+01    3.52714e-06


DD  step 35999  vol min/aver 0.695  load imb.: force  6.2%  pme mesh/force 0.537
           Step           Time
          36000       72.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29555e+03    9.68788e+03    6.07597e+03    5.49501e+02   -1.22511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70938e+03    4.28696e+04    1.38812e+05   -8.56406e+03   -1.06826e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.99884e+03    1.19488e+03   -8.66855e+05    1.70306e+05   -6.96548e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91183e+05    3.08798e+02   -2.14197e+02    7.69590e+01    3.66393e-06


DD  step 36499  vol min/aver 0.698  load imb.: force  5.1%  pme mesh/force 0.544
           Step           Time
          36500       73.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.34383e+03    9.32070e+03    6.10725e+03    5.65878e+02   -1.24785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72658e+03    4.30796e+04    1.38790e+05   -8.55859e+03   -1.06857e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.98153e+03    1.14652e+03   -8.67317e+05    1.71400e+05   -6.95918e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91195e+05    3.10780e+02   -2.13923e+02    3.28600e+01    3.68052e-06


DD  step 36999  vol min/aver 0.690  load imb.: force  5.2%  pme mesh/force 0.547
           Step           Time
          37000       74.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49286e+03    9.54288e+03    6.06209e+03    5.13295e+02   -1.19077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64318e+03    4.31951e+04    1.38570e+05   -8.55030e+03   -1.06787e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.87125e+03    1.17101e+03   -8.66554e+05    1.70470e+05   -6.96085e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91135e+05    3.09093e+02   -2.13509e+02   -9.06309e+01    3.54159e-06


DD  step 37499  vol min/aver 0.704  load imb.: force  5.5%  pme mesh/force 0.546
           Step           Time
          37500       75.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.45771e+03    9.51966e+03    6.13459e+03    5.77571e+02   -1.22830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65165e+03    4.30474e+04    1.38608e+05   -8.52205e+03   -1.06612e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.95504e+03    1.15763e+03   -8.64763e+05    1.70913e+05   -6.93850e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91120e+05    3.09898e+02   -2.12103e+02    9.03844e+00    3.80694e-06


DD  step 37999  vol min/aver 0.687  load imb.: force  3.2%  pme mesh/force 0.544
           Step           Time
          38000       76.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30250e+03    9.34114e+03    6.19224e+03    6.20294e+02   -1.22078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69506e+03    4.31272e+04    1.39035e+05   -8.55366e+03   -1.06881e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.76058e+03    1.14905e+03   -8.67362e+05    1.72125e+05   -6.95236e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91135e+05    3.12096e+02   -2.13677e+02    3.12471e+01    3.58734e-06


DD  step 38499  vol min/aver 0.655  load imb.: force  4.8%  pme mesh/force 0.552
           Step           Time
          38500       77.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.31901e+03    9.31159e+03    6.09783e+03    6.06521e+02   -1.23909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68665e+03    4.30773e+04    1.38228e+05   -8.56432e+03   -1.06641e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.86231e+03    1.10995e+03   -8.65918e+05    1.71494e+05   -6.94424e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91114e+05    3.10951e+02   -2.14210e+02   -5.54656e+01    3.61399e-06


DD  step 38999  vol min/aver 0.672  load imb.: force  4.3%  pme mesh/force 0.551
           Step           Time
          39000       78.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.24230e+03    9.48809e+03    6.14983e+03    5.57600e+02   -1.26210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71051e+03    4.30780e+04    1.37881e+05   -8.55312e+03   -1.06617e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.85864e+03    1.14549e+03   -8.65877e+05    1.70717e+05   -6.95161e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91099e+05    3.09541e+02   -2.13651e+02   -3.16250e+01    3.66579e-06


DD  step 39499  vol min/aver 0.670  load imb.: force  5.5%  pme mesh/force 0.549
           Step           Time
          39500       79.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.51120e+03    9.35863e+03    6.10499e+03    5.56906e+02   -1.21412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71831e+03    4.27924e+04    1.39604e+05   -8.56156e+03   -1.06875e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.86990e+03    1.13970e+03   -8.66870e+05    1.70406e+05   -6.96464e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91066e+05    3.08979e+02   -2.14072e+02   -1.67287e+00    3.54186e-06


DD  step 39999  vol min/aver 0.657  load imb.: force  5.4%  pme mesh/force 0.548
           Step           Time
          40000       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28435e+03    9.55569e+03    6.10090e+03    5.45821e+02   -1.21337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72408e+03    4.30529e+04    1.39163e+05   -8.54221e+03   -1.06724e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.96895e+03    1.10971e+03   -8.65485e+05    1.71396e+05   -6.94089e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91028e+05    3.10772e+02   -2.13106e+02    1.29578e+01    3.65785e-06


DD  step 40499  vol min/aver 0.614  load imb.: force  4.7%  pme mesh/force 0.541
           Step           Time
          40500       81.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.41801e+03    9.50227e+03    6.03972e+03    5.57244e+02   -1.21131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.65351e+03    4.26444e+04    1.38842e+05   -8.56694e+03   -1.06680e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    6.00886e+03    1.14742e+03   -8.65764e+05    1.70495e+05   -6.95269e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91021e+05    3.09140e+02   -2.14341e+02   -9.75661e+00    3.44503e-06


DD  step 40999  vol min/aver 0.688  load imb.: force  5.9%  pme mesh/force 0.539
           Step           Time
          41000       82.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.33122e+03    9.37858e+03    6.22058e+03    5.47863e+02   -1.26103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.73079e+03    4.29215e+04    1.37033e+05   -8.54943e+03   -1.06535e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.95322e+03    1.08662e+03   -8.65956e+05    1.71618e+05   -6.94338e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91028e+05    3.11175e+02   -2.13466e+02   -5.53289e+01    3.60536e-06


DD  step 41499  vol min/aver 0.698  load imb.: force 40.0%  pme mesh/force 0.636
           Step           Time
          41500       83.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35863e+03    9.78021e+03    6.18883e+03    5.43084e+02   -1.23693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.68479e+03    4.28665e+04    1.39754e+05   -8.54459e+03   -1.06872e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.92045e+03    1.12745e+03   -8.66278e+05    1.71249e+05   -6.95029e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90991e+05    3.10506e+02   -2.13225e+02   -2.77641e+00    3.53788e-06


DD  step 41999  vol min/aver 0.716  load imb.: force  5.0%  pme mesh/force 0.530
           Step           Time
          42000       84.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35121e+03    9.40970e+03    6.26673e+03    5.77692e+02   -1.19907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71956e+03    4.30295e+04    1.38481e+05   -8.55903e+03   -1.06613e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.83672e+03    1.16902e+03   -8.65046e+05    1.71592e+05   -6.93454e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91010e+05    3.11128e+02   -2.13945e+02    1.08294e+02    3.40961e-06


DD  step 42499  vol min/aver 0.676  load imb.: force  4.6%  pme mesh/force 0.537
           Step           Time
          42500       85.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.29150e+03    9.45290e+03    6.12911e+03    5.33007e+02   -1.22959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.74827e+03    4.30238e+04    1.38535e+05   -8.54936e+03   -1.06539e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    6.02702e+03    1.12329e+03   -8.64300e+05    1.72962e+05   -6.91338e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90986e+05    3.13613e+02   -2.13463e+02    1.07269e+02    3.65678e-06


DD  step 42999  vol min/aver 0.675  load imb.: force  4.6%  pme mesh/force 0.538
           Step           Time
          43000       86.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36260e+03    9.47241e+03    6.14999e+03    5.44396e+02   -1.23893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71248e+03    4.29188e+04    1.37796e+05   -8.57185e+03   -1.06778e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.91796e+03    1.14459e+03   -8.67576e+05    1.70564e+05   -6.97012e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90952e+05    3.09264e+02   -2.14586e+02    1.50502e+01    3.70599e-06


DD  step 43499  vol min/aver 0.696  load imb.: force  4.3%  pme mesh/force 0.539
           Step           Time
          43500       87.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.20610e+03    9.48877e+03    6.11007e+03    5.84593e+02   -1.20889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70962e+03    4.30135e+04    1.38353e+05   -8.53140e+03   -1.06600e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.89431e+03    1.08580e+03   -8.65292e+05    1.70051e+05   -6.95241e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90896e+05    3.08334e+02   -2.12568e+02   -6.12138e+01    3.41027e-06


DD  step 43999  vol min/aver 0.690  load imb.: force  4.5%  pme mesh/force 0.541
           Step           Time
          44000       88.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.47051e+03    9.45147e+03    6.23584e+03    5.34335e+02   -1.23089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.57649e+03    4.30793e+04    1.37873e+05   -8.54428e+03   -1.06693e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    6.06783e+03    1.16905e+03   -8.66250e+05    1.71730e+05   -6.94520e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90924e+05    3.11378e+02   -2.13209e+02   -1.83556e+02    3.72294e-06


DD  step 44499  vol min/aver 0.702  load imb.: force  5.4%  pme mesh/force 0.535
           Step           Time
          44500       89.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28573e+03    9.43352e+03    6.25658e+03    5.75455e+02   -1.24622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72197e+03    4.29735e+04    1.40631e+05   -8.56867e+03   -1.06938e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.90898e+03    1.08391e+03   -8.66320e+05    1.70731e+05   -6.95589e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90884e+05    3.09567e+02   -2.14427e+02    1.25578e+02    3.61515e-06


DD  step 44999  vol min/aver 0.647  load imb.: force  4.5%  pme mesh/force 0.539
           Step           Time
          45000       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.42111e+03    9.48398e+03    6.13890e+03    5.44561e+02   -1.21845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75905e+03    4.28286e+04    1.38377e+05   -8.52397e+03   -1.06795e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.83941e+03    1.11287e+03   -8.67191e+05    1.71182e+05   -6.96008e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90889e+05    3.10385e+02   -2.12198e+02   -1.01980e+02    3.77592e-06


DD  step 45499  vol min/aver 0.668  load imb.: force  6.1%  pme mesh/force 0.536
           Step           Time
          45500       91.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23107e+03    9.56597e+03    6.20297e+03    5.79803e+02   -1.21830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.75023e+03    4.28181e+04    1.36965e+05   -8.53941e+03   -1.06665e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.91466e+03    1.07230e+03   -8.67305e+05    1.71460e+05   -6.95844e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90876e+05    3.10890e+02   -2.12967e+02   -6.75188e+01    3.89504e-06


DD  step 45999  vol min/aver 0.671  load imb.: force  5.3%  pme mesh/force 0.541
           Step           Time
          46000       92.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.28197e+03    9.32480e+03    6.15194e+03    5.23857e+02   -1.22698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71527e+03    4.30789e+04    1.39014e+05   -8.58360e+03   -1.06858e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.93098e+03    1.09001e+03   -8.67278e+05    1.71728e+05   -6.95549e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90850e+05    3.11375e+02   -2.15174e+02    5.08704e+01    3.25821e-06


DD  step 46499  vol min/aver 0.706  load imb.: force  5.2%  pme mesh/force 0.538
           Step           Time
          46500       93.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.54380e+03    9.74619e+03    6.09251e+03    5.38531e+02   -1.23669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64972e+03    4.28409e+04    1.38577e+05   -8.56288e+03   -1.06612e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.88100e+03    1.12720e+03   -8.64926e+05    1.71630e+05   -6.93296e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90802e+05    3.11198e+02   -2.14138e+02   -7.58236e+01    3.48899e-06


DD  step 46999  vol min/aver 0.731  load imb.: force  5.1%  pme mesh/force 0.554
           Step           Time
          47000       94.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.26559e+03    9.38387e+03    6.25490e+03    5.04357e+02   -1.23871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.76488e+03    4.29540e+04    1.41419e+05   -8.57401e+03   -1.07070e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.88684e+03    1.03686e+03   -8.67041e+05    1.70434e+05   -6.96607e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90773e+05    3.09028e+02   -2.14694e+02    2.70641e+02    3.55164e-06


DD  step 47499  vol min/aver 0.693  load imb.: force  4.3%  pme mesh/force 0.539
           Step           Time
          47500       95.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.25423e+03    9.45011e+03    6.12785e+03    5.31856e+02   -1.20427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.69958e+03    4.30064e+04    1.36533e+05   -8.52550e+03   -1.06351e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.92894e+03    1.08425e+03   -8.64621e+05    1.71993e+05   -6.92627e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90791e+05    3.11856e+02   -2.12274e+02   -9.96882e+01    3.76819e-06


DD  step 47999  vol min/aver 0.691  load imb.: force  5.0%  pme mesh/force 0.537
           Step           Time
          48000       96.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.30903e+03    9.39633e+03    6.11654e+03    5.30204e+02   -1.22542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.64781e+03    4.32453e+04    1.40306e+05   -8.55812e+03   -1.06923e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.90398e+03    1.07538e+03   -8.66483e+05    1.71667e+05   -6.94816e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90777e+05    3.11265e+02   -2.13900e+02    1.63065e+02    3.65301e-06


DD  step 48499  vol min/aver 0.656  load imb.: force  4.1%  pme mesh/force 0.534
           Step           Time
          48500       97.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.49379e+03    9.44180e+03    6.15892e+03    5.22195e+02   -1.24219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70640e+03    4.31151e+04    1.38181e+05   -8.54380e+03   -1.06642e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.88741e+03    1.10844e+03   -8.65594e+05    1.71798e+05   -6.93796e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90744e+05    3.11502e+02   -2.13186e+02    6.11072e+01    3.79147e-06


DD  step 48999  vol min/aver 0.695  load imb.: force  7.1%  pme mesh/force 0.548
           Step           Time
          49000       98.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.21154e+03    9.46144e+03    6.17729e+03    5.35546e+02   -1.19364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.72911e+03    4.33496e+04    1.39676e+05   -8.56499e+03   -1.06873e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.76973e+03    1.11815e+03   -8.66456e+05    1.70109e+05   -6.96347e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90714e+05    3.08439e+02   -2.14243e+02    1.39531e+02    3.76605e-06


DD  step 49499  vol min/aver 0.709  load imb.: force  5.7%  pme mesh/force 0.545
           Step           Time
          49500       99.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.23741e+03    9.67568e+03    6.07582e+03    5.60849e+02   -1.26707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.79334e+03    4.30658e+04    1.38824e+05   -8.54856e+03   -1.06725e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.98834e+03    1.12060e+03   -8.65728e+05    1.71055e+05   -6.94673e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90704e+05    3.10154e+02   -2.13423e+02    1.16065e+02    3.60828e-06


DD  step 49999  vol min/aver 0.683  load imb.: force  4.7%  pme mesh/force 0.545
           Step           Time
          50000      100.00000

Writing checkpoint, step 50000 at Tue Oct 31 06:35:54 2023


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.36478e+03    9.39657e+03    6.11193e+03    5.68310e+02   -1.18268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.71187e+03    4.27169e+04    1.39946e+05   -8.57375e+03   -1.06848e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.92133e+03    1.06815e+03   -8.66432e+05    1.70168e+05   -6.96264e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.90671e+05    3.08547e+02   -2.14681e+02    8.33795e+01    3.44703e-06

	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 50001 steps using 501 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    3.35007e+03    9.41978e+03    6.14737e+03    5.51462e+02   -1.22189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    2.70097e+03    4.30545e+04    1.38517e+05   -8.55643e+03   -1.06712e+06
   Coul. recip. Position Rest.      Potential    Kinetic En.   Total Energy
    5.92834e+03    1.12521e+03   -8.66102e+05    1.70947e+05   -6.95155e+05
  Conserved En.    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
   -6.91576e+05    3.09958e+02   -2.13816e+02   -4.80645e+00    0.00000e+00

          Box-X          Box-Y          Box-Z
    9.79901e+00    9.79901e+00    6.92895e+00

   Total Virial (kJ/mol)
    5.71598e+04    2.54627e+02    1.63280e+02
    2.56458e+02    5.71497e+04    1.04915e+02
    1.62374e+02    1.04395e+02    5.69313e+04

   Pressure (bar)
   -9.63892e+00   -1.13916e+01   -9.41465e+00
   -1.14831e+01   -8.37314e+00   -5.98153e+00
   -9.36947e+00   -5.95567e+00    3.59271e+00

      T-Protein  T-non-Protein
    3.09810e+02    3.09971e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check           31616.472432      284548.252     0.4
 NxN QSTab Elec. + LJ [F]            993455.042488    40731656.742    51.9
 NxN QSTab Elec. + LJ [V&F]           10055.203048      593256.980     0.8
 NxN LJ [F]                              67.990256        2243.678     0.0
 NxN LJ [V&F]                             0.707024          30.402     0.0
 NxN QSTab Elec. [F]                 883095.368600    30025242.532    38.2
 NxN QSTab Elec. [V&F]                 8938.254008      366468.414     0.5
 1,4 nonbonded interactions             542.610852       48834.977     0.1
 Calc Weights                          9794.895894      352616.252     0.4
 Spread Q Bspline                    208957.779072      417915.558     0.5
 Gather F Bspline                    208957.779072     1253746.674     1.6
 3D-FFT                              471868.637184     3774949.097     4.8
 Solve PME                              819.216384       52429.849     0.1
 Reset In Box                            65.298000         195.894     0.0
 CG-CoM                                  65.363298         196.090     0.0
 Bonds                                  105.602112        6230.525     0.0
 Propers                                462.509250      105914.618     0.1
 Impropers                               33.450669        6957.739     0.0
 Pos. Restr.                            103.252065        5162.603     0.0
 Virial                                 348.159618        6266.873     0.0
 Stop-CM                                 32.714298         327.143     0.0
 Calc-Ekin                              653.110596       17633.986     0.0
 Lincs                                  102.402048        6144.123     0.0
 Lincs-Mat                              541.210824        2164.843     0.0
 Constraint-V                          3263.815275       26110.522     0.0
 Constraint-Vir                         316.198227        7588.757     0.0
 Settle                                1019.670393      329353.537     0.4
 CMAP                                    12.950259       22015.440     0.0
 Urey-Bradley                           376.107522       68827.677     0.1
-----------------------------------------------------------------------------
 Total                                                78515029.779   100.0
-----------------------------------------------------------------------------


    D O M A I N   D E C O M P O S I T I O N   S T A T I S T I C S

 av. #atoms communicated per step for force:  2 x 271380.1


Dynamic load balancing report:
 DLB was turned on during the run due to measured imbalance.
 Average load imbalance: 5.8%.
 The balanceable part of the MD step is 82%, load imbalance is computed from this.
 Part of the total run time spent waiting due to load imbalance: 4.8%.
 Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 %
 Average PME mesh/force load: 0.546
 Part of the total run time spent waiting due to PP/PME imbalance: 9.7 %

NOTE: 9.7 % performance was lost because the PME ranks
      had less work to do than the PP ranks.
      You might want to decrease the number of PME ranks
      or decrease the cut-off and the grid spacing.


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 96 MPI ranks doing PP, and
on 32 MPI ranks doing PME

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Domain decomp.        96    1       1000       1.207        300.891   1.2
 DD comm. load         96    1       1000       0.007          1.835   0.0
 DD comm. bounds       96    1        998       0.064         16.049   0.1
 Send X to PME         96    1      50001       0.151         37.727   0.1
 Neighbor search       96    1       1001       2.945        733.852   2.9
 Comm. coord.          96    1      49000       4.560       1136.458   4.5
 Force                 96    1      50001      55.960      13946.294  55.3
 Wait + Comm. F        96    1      50001       6.346       1581.578   6.3
 PME mesh *            32    1      50001      33.805       2808.284  11.1
 PME wait for PP *                             42.034       3491.842  13.9
 Wait + Recv. PME F    96    1      50001       0.150         37.478   0.1
 NB X/F buffer ops.    96    1     148001       1.141        284.284   1.1
 Write traj.           96    1        101       0.144         35.978   0.1
 Update                96    1      50001       0.179         44.671   0.2
 Constraints           96    1      50001       0.584        145.590   0.6
 Comm. energies        96    1       5001       2.044        509.479   2.0
 Rest                                           0.354         88.227   0.4
-----------------------------------------------------------------------------
 Total                                         75.839      25200.520 100.0
-----------------------------------------------------------------------------
(*) Note that with separate PME ranks, the walltime column actually sums to
    twice the total reported, but the cycle count total and % are correct.
-----------------------------------------------------------------------------
 Breakdown of PME mesh computation
-----------------------------------------------------------------------------
 PME redist. X/F       32    1     100002       6.817        566.277   2.2
 PME spread            32    1      50001       7.620        632.985   2.5
 PME gather            32    1      50001       8.752        727.029   2.9
 PME 3D-FFT            32    1     100002       6.413        532.735   2.1
 PME 3D-FFT Comm.      32    1     200004       2.534        210.544   0.8
 PME solve Elec        32    1      50001       1.622        134.712   0.5
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time:     9707.379       75.839    12800.0
                 (ns/day)    (hour/ns)
Performance:      113.928        0.211
Finished mdrun on rank 0 Tue Oct 31 06:35:55 2023

